1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine

C29H25N7O — CID 6841342

IUPAC1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
SMILESN/C(=N\c1ccc(-c2ccccc2)nn1)Nc1ccccc1COc1ccc(-c2ncccc2N)cc1
InChIInChI=1S/C29H25N7O/c30-24-10-6-18-32-28(24)21-12-14-23(15-13-21)37-19-22-9-4-5-11-25(22)33-29(31)34-27-17-16-26(35-36-27)20-7-2-1-3-8-20/h1-18H,19,30H2,(H3,31,33,34,36)
InChIKeyXPKLBTJTGPGOLR-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.43
Rot. Bonds7

About 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine

1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine (PubChem CID 6841342) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine.

Molecular Properties

Compound Name1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
PubChem CID6841342
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC Name1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
SMILESN/C(=N\c1ccc(-c2ccccc2)nn1)Nc1ccccc1COc1ccc(-c2ncccc2N)cc1
InChIInChI=1S/C29H25N7O/c30-24-10-6-18-32-28(24)21-12-14-23(15-13-21)37-19-22-9-4-5-11-25(22)33-29(31)34-27-17-16-26(35-36-27)20-7-2-1-3-8-20/h1-18H,19,30H2,(H3,31,33,34,36)
InChIKeyXPKLBTJTGPGOLR-UHFFFAOYSA-N
XLogP5.43
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3-cyanothiophen-2-yl)amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
CID 6841251
2-(6-phenylpyridazin-3-yl)-1-[2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]amino]phenyl]guanidine
CID 6841408
1-[2-[[3-(carbamoylamino)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)urea
CID 6417633
1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417766
1-[2-[[3-(4-chlorophenyl)sulfanyl-1,1-dicyanoprop-1-en-2-yl]amino]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine
CID 6841179
1-[3-(phenoxymethyl)-2-pyridinyl]-1-sulfanylurea
CID 87952832
4-[(2-amino-3-pyridinyl)methoxy]phenol
CID 105469611
[2-[(6-phenylpyridazin-3-yl)carbamoylamino]phenyl]methyl 2-amino-5-bromopyridine-3-carboxylate
CID 6417635
3-[(4-methylphenoxy)methyl]pyridin-2-amine
CID 62464607
1-(2-ethylphenyl)-3-[4-(6-methoxypyridazin-3-yl)phenyl]urea
CID 43991234
(2-phenyl-3-pyridinyl)carbamic acid
CID 67312997
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7949320

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine?
The IUPAC name of 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine (CID 6841342) is 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine.
What is the SMILES notation for 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine?
The canonical SMILES for 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine is N/C(=N\c1ccc(-c2ccccc2)nn1)Nc1ccccc1COc1ccc(-c2ncccc2N)cc1.
What is the InChIKey of 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine?
The InChIKey is XPKLBTJTGPGOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c30-24-10-6-18-32-28(24)21-12-14-23(15-13-21)37-19-22-9-4-5-11-25(22)33-29(31)34-27-17-16-26(35-36-27)20-7-2-1-3-8-20/h1-18H,19,30H2,(H3,31,33,34,36).
What are the key properties of 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine?
1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine has a molecular weight of 487.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-amino-2-pyridinyl)phenoxy]methyl]phenyl]-2-(6-phenylpyridazin-3-yl)guanidine is sourced from PubChem (CID 6841342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).